DESCRIPTION

usage: ob2fps [-h] [--FP2 | --FP3 | --FP4 | --MACCS | --substruct | --rdmaccs]

[--id-tag NAME] [--in FORMAT] [-o FILENAME] [--errors {strict,report,ignore}] [filenames [filenames ...]]

Generate FPS fingerprints from a structure file using OpenBabel

positional arguments:

filenames

input structure files (default is stdin)

optional arguments:

-h, --help

show this help message and exit

--FP2

--FP3

--FP4

--MACCS

--substruct

generate ChemFP substructure fingerprints

--rdmaccs

generate 166 bit RDKit/MACCS fingerprints

--id-tag NAME

tag name containing the record id (SD files only)

--in FORMAT

input structure format (default autodetects from the filename extension)

-o FILENAME, --output FILENAME

save the fingerprints to FILENAME (default=stdout)

--errors {strict,report,ignore}

how should structure parse errors be handled? (default=strict)